[2-[(3-bromo-5-fluorophenyl)methyl]-4-tert-butylcyclohexyl]methanamine

C18H27BrFN — CID 81011817

IUPAC[2-[(3-bromo-5-fluorophenyl)methyl]-4-tert-butylcyclohexyl]methanamine
SMILESCC(C)(C)C1CCC(CN)C(Cc2cc(F)cc(Br)c2)C1
InChIInChI=1S/C18H27BrFN/c1-18(2,3)15-5-4-13(11-21)14(9-15)6-12-7-16(19)10-17(20)8-12/h7-8,10,13-15H,4-6,9,11,21H2,1-3H3
InChIKeyJGLPANWEKZCSHB-UHFFFAOYSA-N
MW356.32 g/mol
LogP5.17
Rot. Bonds3

About [2-[(3-bromo-5-fluorophenyl)methyl]-4-tert-butylcyclohexyl]methanamine

[2-[(3-bromo-5-fluorophenyl)methyl]-4-tert-butylcyclohexyl]methanamine (PubChem CID 81011817) has the molecular formula C18H27BrFN and a molecular weight of 356.32 g/mol. Its IUPAC name is [2-[(3-bromo-5-fluorophenyl)methyl]-4-tert-butylcyclohexyl]methanamine.

Molecular Properties

Compound Name[2-[(3-bromo-5-fluorophenyl)methyl]-4-tert-butylcyclohexyl]methanamine
PubChem CID81011817
Molecular FormulaC18H27BrFN
Molecular Weight356.32 g/mol
Exact Mass355.13
IUPAC Name[2-[(3-bromo-5-fluorophenyl)methyl]-4-tert-butylcyclohexyl]methanamine
SMILESCC(C)(C)C1CCC(CN)C(Cc2cc(F)cc(Br)c2)C1
InChIInChI=1S/C18H27BrFN/c1-18(2,3)15-5-4-13(11-21)14(9-15)6-12-7-16(19)10-17(20)8-12/h7-8,10,13-15H,4-6,9,11,21H2,1-3H3
InChIKeyJGLPANWEKZCSHB-UHFFFAOYSA-N
XLogP5.17
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.32
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

[2-[(3-bromo-5-fluorophenyl)methyl]-4-methylcyclohexyl]methanamine
CID 81009547
[2-[(3-bromo-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine
CID 81011754
1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-3,5-difluorobenzene
CID 105407750
[2-[(3,5-difluorophenyl)methyl]cyclobutyl]methanamine
CID 105411409
[4-tert-butyl-2-[(4-chloro-3-fluorophenyl)methyl]cyclohexyl]methanamine
CID 107889301
4-tert-butyl-2-[(3,5-difluorophenyl)methyl]-N-methylcyclohexan-1-amine
CID 105404547
[2-[(2-bromophenyl)methyl]-4-tert-butylcyclohexyl]methanamine
CID 81011627
[4-tert-butyl-2-[(2-fluorophenyl)methyl]cyclohexyl]methanamine
CID 81012146
1-bromo-3-[(2-bromocyclohexyl)methyl]-5-fluorobenzene
CID 79709732
3-(3-bromo-5-fluorophenyl)-2-cyclopropyl-2-fluoropropan-1-amine
CID 112567109
1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-3,5-dimethylbenzene
CID 63473186
3-[(3-bromo-5-fluorophenyl)methyl]-N,2-dimethylcyclopentan-1-amine
CID 79711062

Frequently Asked Questions

What is the IUPAC name of [2-[(3-bromo-5-fluorophenyl)methyl]-4-tert-butylcyclohexyl]methanamine?
The IUPAC name of [2-[(3-bromo-5-fluorophenyl)methyl]-4-tert-butylcyclohexyl]methanamine (CID 81011817) is [2-[(3-bromo-5-fluorophenyl)methyl]-4-tert-butylcyclohexyl]methanamine.
What is the SMILES notation for [2-[(3-bromo-5-fluorophenyl)methyl]-4-tert-butylcyclohexyl]methanamine?
The canonical SMILES for [2-[(3-bromo-5-fluorophenyl)methyl]-4-tert-butylcyclohexyl]methanamine is CC(C)(C)C1CCC(CN)C(Cc2cc(F)cc(Br)c2)C1.
What is the InChIKey of [2-[(3-bromo-5-fluorophenyl)methyl]-4-tert-butylcyclohexyl]methanamine?
The InChIKey is JGLPANWEKZCSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrFN/c1-18(2,3)15-5-4-13(11-21)14(9-15)6-12-7-16(19)10-17(20)8-12/h7-8,10,13-15H,4-6,9,11,21H2,1-3H3.
What are the key properties of [2-[(3-bromo-5-fluorophenyl)methyl]-4-tert-butylcyclohexyl]methanamine?
[2-[(3-bromo-5-fluorophenyl)methyl]-4-tert-butylcyclohexyl]methanamine has a molecular weight of 356.32 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-bromo-5-fluorophenyl)methyl]-4-tert-butylcyclohexyl]methanamine is sourced from PubChem (CID 81011817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).